logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01668650

 MMsINC code: MMs02304740
Type: Neutral
Formula: C8H18N4O2
SMILES:   O=C(NCCCCCCNC(=O)N)N
InChI:   InChI=1/C8H18N4O2/c9-7(13)11-5-3-1-2-4-6-12-8(10)14/h1-6H2,(H3,9,11,13)(H3,10,12,14)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-57.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.258 g/mol  logS: -0.63718  SlogP: -0.1166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167169  Sterimol/B1: 2.37494  Sterimol/B2: 2.37586  Sterimol/B3: 2.8628
  Sterimol/B4: 3.79356  Sterimol/L: 17.6685 
 
 Surface and Volume Properties
  Accessible surface: 458.117  Positive charged surface: 357.607  Negative charged surface: 100.51  Volume: 200.875
  Hydrophobic surface: 192.499  Hydrophilic surface: 265.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.